(5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one

C40H44Cl2N8O2 — CID 166515657

About (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one

(5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 166515657) has the molecular formula C40H44Cl2N8O2 and a molecular weight of 739.75 g/mol. Its IUPAC name is (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 166515657
• Molecular Formula: C40H44Cl2N8O2
• Molecular Weight: 739.75 g/mol
• Exact Mass: 738.30
• IUPAC Name: (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one
• SMILES: CN1CC[C@H](NC[C@@H]2CCC(=O)N2)c2ccc(-c3cccc(-c4cccc(-c5ccc6c(n5)N(C)CC[C@@H]6NC[C@@H]5CCC(=O)N5)c4Cl)c3Cl)nc21
• InChI: InChI=1S/C40H44Cl2N8O2/c1-49-19-17-31(43-21-23-9-15-35(51)45-23)29-11-13-33(47-39(29)49)27-7-3-5-25(37(27)41)26-6-4-8-28(38(26)42)34-14-12-30-32(18-20-50(2)40(30)48-34)44-22-24-10-16-36(52)46-24/h3-8,11-14,23-24,31-32,43-44H,9-10,15-22H2,1-2H3,(H,45,51)(H,46,52)/t23-,24-,31-,32-/m0/s1
• InChIKey: UDDOHIZEXKQWRQ-UDRQUUIHSA-N
• XLogP: 6.28
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one (CID 166515657) is (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one is CN1CC[C@H](NC[C@@H]2CCC(=O)N2)c2ccc(-c3cccc(-c4cccc(-c5ccc6c(n5)N(C)CC[C@@H]6NC[C@@H]5CCC(=O)N5)c4Cl)c3Cl)nc21.

What is the InChIKey of (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one?

The InChIKey is UDDOHIZEXKQWRQ-UDRQUUIHSA-N. The full InChI is InChI=1S/C40H44Cl2N8O2/c1-49-19-17-31(43-21-23-9-15-35(51)45-23)29-11-13-33(47-39(29)49)27-7-3-5-25(37(27)41)26-6-4-8-28(38(26)42)34-14-12-30-32(18-20-50(2)40(30)48-34)44-22-24-10-16-36(52)46-24/h3-8,11-14,23-24,31-32,43-44H,9-10,15-22H2,1-2H3,(H,45,51)(H,46,52)/t23-,24-,31-,32-/m0/s1.

What are the key properties of (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one?

(5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 739.75 g/mol, XLogP of 6.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[(4S)-7-[2-chloro-3-[2-chloro-3-[(5S)-8-methyl-5-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]phenyl]phenyl]-1-methyl-3,4-dihydro-2H-1,8-naphthyridin-4-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166515657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).